N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(1-methyl-1H-pyrazol-5-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 418474
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(nccc1CCC(=O)N(Cc1cc2c(OCO2)cc1)Cc1ccncc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)OCO2)Cc1ccncc1)CCc1ccnn1C
• InChI: InChI=1S/C21H22N4O3/c1-24-18(8-11-23-24)3-5-21(26)25(13-16-6-9-22-10-7-16)14-17-2-4-19-20(12-17)28-15-27-19/h2,4,6-12H,3,5,13-15H2,1H3
• InChIKey: DMMWVVSQWOGESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(1-methyl-1H-pyrazol-5-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-methylpyrazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methyl-1H-pyrazol-5-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6327137
• LogD (pH = 7.4): 1.7408122
• Log P: 1.7424333
• 摩尔折射率: 115.3523 cm^3
• 极化性: 40.067017 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.77
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7